(2S)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-6-hydrazinyl-1-oxohexan-2-yl]-2,6-bis[(2-chloroacetyl)amino]hexanamide

C19H35Cl2N7O5 — CID 101090040

About (2S)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-6-hydrazinyl-1-oxohexan-2-yl]-2,6-bis[(2-chloroacetyl)amino]hexanamide

(2S)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-6-hydrazinyl-1-oxohexan-2-yl]-2,6-bis[(2-chloroacetyl)amino]hexanamide (PubChem CID 101090040) has the molecular formula C19H35Cl2N7O5 and a molecular weight of 512.44 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-6-hydrazinyl-1-oxohexan-2-yl]-2,6-bis[(2-chloroacetyl)amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-6-hydrazinyl-1-oxohexan-2-yl]-2,6-bis[(2-chloroacetyl)amino]hexanamide
• PubChem CID: 101090040
• Molecular Formula: C19H35Cl2N7O5
• Molecular Weight: 512.44 g/mol
• Exact Mass: 511.21
• IUPAC Name: (2S)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-6-hydrazinyl-1-oxohexan-2-yl]-2,6-bis[(2-chloroacetyl)amino]hexanamide
• SMILES: NNCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CCl)NC(=O)CCl)C(=O)NCCC(N)=O
• InChI: InChI=1S/C19H35Cl2N7O5/c20-11-16(30)24-8-3-1-6-14(27-17(31)12-21)19(33)28-13(5-2-4-9-26-23)18(32)25-10-7-15(22)29/h13-14,26H,1-12,23H2,(H2,22,29)(H,24,30)(H,25,32)(H,27,31)(H,28,33)/t13-,14-/m0/s1
• InChIKey: AUCMPVPIRPSONT-KBPBESRZSA-N
• XLogP: -1.65
• TPSA: 197.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.44
LogP ≤ 5	-1.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-6-hydrazinyl-1-oxohexan-2-yl]-2,6-bis[(2-chloroacetyl)amino]hexanamide?

The IUPAC name of (2S)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-6-hydrazinyl-1-oxohexan-2-yl]-2,6-bis[(2-chloroacetyl)amino]hexanamide (CID 101090040) is (2S)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-6-hydrazinyl-1-oxohexan-2-yl]-2,6-bis[(2-chloroacetyl)amino]hexanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-6-hydrazinyl-1-oxohexan-2-yl]-2,6-bis[(2-chloroacetyl)amino]hexanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-6-hydrazinyl-1-oxohexan-2-yl]-2,6-bis[(2-chloroacetyl)amino]hexanamide is NNCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CCl)NC(=O)CCl)C(=O)NCCC(N)=O.

What is the InChIKey of (2S)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-6-hydrazinyl-1-oxohexan-2-yl]-2,6-bis[(2-chloroacetyl)amino]hexanamide?

The InChIKey is AUCMPVPIRPSONT-KBPBESRZSA-N. The full InChI is InChI=1S/C19H35Cl2N7O5/c20-11-16(30)24-8-3-1-6-14(27-17(31)12-21)19(33)28-13(5-2-4-9-26-23)18(32)25-10-7-15(22)29/h13-14,26H,1-12,23H2,(H2,22,29)(H,24,30)(H,25,32)(H,27,31)(H,28,33)/t13-,14-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-6-hydrazinyl-1-oxohexan-2-yl]-2,6-bis[(2-chloroacetyl)amino]hexanamide?

(2S)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-6-hydrazinyl-1-oxohexan-2-yl]-2,6-bis[(2-chloroacetyl)amino]hexanamide has a molecular weight of 512.44 g/mol, XLogP of -1.65, 19 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-6-hydrazinyl-1-oxohexan-2-yl]-2,6-bis[(2-chloroacetyl)amino]hexanamide is sourced from PubChem (CID 101090040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).